When machine learning meets multiscale modeling in chemical reactions.
Wuyue YangLiangrong PengYi ZhuLiu HongPublished in: The Journal of chemical physics (2020)
Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face many difficulties. In this study, through two concrete examples with biological background, we illustrate how the key ideas of multiscale modeling can help to greatly reduce the computational cost of machine learning, as well as how machine learning algorithms perform model reduction automatically in a time-scale separated system. Our study highlights the necessity and effectiveness of an integration of machine learning algorithms and multiscale modeling during the study of chemical reactions.